1-(2-methylphenyl)guanidine

• ChemBase ID: 117408
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: C(=N)(Nc1c(C)cccc1)N
• Canonical SMILES: NC(=N)Nc1ccccc1C
• InChI: InChI=1S/C8H11N3/c1-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
• InChIKey: VVFVRTNNLLZXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)guanidine
• IUPAC Traditional name: 1-(2-methylphenyl)guanidine
• Synonyms: N-(2-methylphenyl)guanidine

Database IDs

• CAS Number: 37557-40-7
• MDL Number: MFCD04114636
• PubChem SID: 162102464
• PubChem CID: 409363

CALCULATED PROPERTIES

• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9543486
• LogD (pH = 7.4): -0.9204438
• Log P: 1.4606602
• Molar Refractivity: 57.233 cm^3
• Polarizability: 16.932169 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 1.639

Product Information

• Purity: 95+%